1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone

C26H25F5N2O5 — CID 160815691

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
SMILESO=C(CC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H25F5N2O5/c27-25(28,29)20-4-1-17(2-5-20)19-11-16(14-33(15-19)24(35)32-7-9-36-10-8-32)12-21(34)18-3-6-22-23(13-18)38-26(30,31)37-22/h1-6,13,16,19H,7-12,14-15H2
InChIKeySEWHBEMHSIFDEC-UHFFFAOYSA-N
MW540.49 g/mol
LogP5.16
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone (PubChem CID 160815691) has the molecular formula C26H25F5N2O5 and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
PubChem CID160815691
Molecular FormulaC26H25F5N2O5
Molecular Weight540.49 g/mol
Exact Mass540.17
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
SMILESO=C(CC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C26H25F5N2O5/c27-25(28,29)20-4-1-17(2-5-20)19-11-16(14-33(15-19)24(35)32-7-9-36-10-8-32)12-21(34)18-3-6-22-23(13-18)38-26(30,31)37-22/h1-6,13,16,19H,7-12,14-15H2
InChIKeySEWHBEMHSIFDEC-UHFFFAOYSA-N
XLogP5.16
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-fluoro-3-pyridinyl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
CID 149260422
morpholin-4-yl-[3-(propan-2-ylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68792101
1-[3-[2-(3-chlorophenyl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-4-one
CID 148592270
morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68789955
[3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 67955517
1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 149233217
2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 68795070
[3-(3-amino-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141402692
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 67968298
morpholin-4-yl-[3-(3-phenyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241384
morpholin-4-yl-[3-[3-(oxetan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116508
[3-[3-(2-aminopropan-2-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 141241347

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone (CID 160815691) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone is O=C(CC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone?
The InChIKey is SEWHBEMHSIFDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N2O5/c27-25(28,29)20-4-1-17(2-5-20)19-11-16(14-33(15-19)24(35)32-7-9-36-10-8-32)12-21(34)18-3-6-22-23(13-18)38-26(30,31)37-22/h1-6,13,16,19H,7-12,14-15H2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone has a molecular weight of 540.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 160815691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).